N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 690444
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1c[nH]nc1)C
• Canonical SMILES: O=C(c1cn[nH]c1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H17N5O/c1-8-11(9(2)17-16-8)4-3-5-13-12(18)10-6-14-15-7-10/h6-7H,3-5H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
• InChIKey: FMJSLGRMNQOHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.019028
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.44097096
• LogD (pH = 7.4): 0.43428153
• Log P: 0.44456464
• 摩尔折射率: 71.1177 cm^3
• 极化性: 25.454243 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.02
• LOG S: -1.88
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5